4-methylphenyl 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetate

• ChemBase编号: 809019
• 分子式: C24H21NO4
• 平均质量: 387.42784
• 单一同位素质量: 387.14705816
• SMILES: C(C(=O)Oc1ccc(cc1)C)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NCC(=O)Oc1ccc(cc1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H21NO4/c1-16-10-12-17(13-11-16)29-23(26)14-25-24(27)28-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22H,14-15H2,1H3,(H,25,27)
• InChIKey: QVDCEWHRFAUFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methylphenyl 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)acetate
• IUPAC传统名: 4-methylphenyl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetate
• 别名: (R)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-O-TOLYL-ACETIC ACID; (S)-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)]-O-TOLYL-ACETIC ACID

理论计算性质

• Acid pKa: 13.489862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7938266
• LogD (pH = 7.4): 4.7938266
• Log P: 4.7938266
• 摩尔折射率: 109.6711 cm^3
• 极化性: 43.759365 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%